#------------------------------------------------------------------------------- # Stage 2.2: Minimization #------------------------------------------------------------------------------- min_style cg min_modify dmax 0.05 line fast reset_timestep 0 thermo_style custom step fmax fnorm press vol v_sysdensity v_sxx v_syy v_szz v_syz v_sxz v_sxy pe v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_sum_fx v_sum_fy v_sum_fz WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:888) dump sci all custom 3000 2.2.xyz id mol type q xs ys zs thermo 100 fix 2_2_fixed fixed setforce 0.0 0.0 0.0 minimize 0.0 1.0 3000 10000 PPPM initialization ... WARNING: System is not charge neutral, net charge = 0.024 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25577968 grid = 30 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0035412458 estimated relative force accuracy = 1.0664357e-05 using double precision KISS FFT 3d grid and FFT values/proc = 11132 3600 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 6 6 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.07 | 14.26 | 15.03 Mbytes Step Fmax Fnorm Press Volume v_sysdensity v_sxx v_syy v_szz v_syz v_sxz v_sxy PotEng v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_sum_fx v_sum_fy v_sum_fz 0 172.663 3240.3228 17633.501 138878.49 1.4411859 -17611.646 -16638.662 -18650.197 -151.50399 -333.53742 43.434943 -321027.29 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 -2.4832767e-05 -1.3538848e-05 0.00030577274 100 24.470152 84.237397 -6992.6264 138878.49 1.4411859 6986.6852 7251.9191 6739.275 -298.11757 -108.84873 79.462545 -332673.87 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 1.5695627 10.275799 43.516153 200 21.77074 48.088287 -6636.2537 138878.49 1.4411859 6747.7644 6828.4892 6332.5075 -260.66159 -88.865318 26.713752 -332953.31 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 16.930219 -1.6501914 26.488039 300 8.6104699 30.084969 -6515.4232 138878.49 1.4411859 6665.526 6757.4831 6123.2606 -208.31701 -28.438006 37.151619 -333072.02 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 20.072011 6.0415056 3.3691276 400 3.9290592 19.70868 -6512.9324 138878.49 1.4411859 6666.216 6726.1326 6146.4487 -168.82975 -27.685624 50.496874 -333115.87 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 12.175183 4.435065 1.4508783 500 2.3298783 20.771279 -6485.617 138878.49 1.4411859 6608.505 6738.8375 6109.5085 -184.73494 -24.848049 14.921536 -333138.57 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 15.516619 2.4506433 -3.3478784 600 1.2877777 8.571545 -6489.0149 138878.49 1.4411859 6627.2655 6729.8162 6109.9631 -197.01765 -47.748664 26.046794 -333162.63 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 13.937251 -5.679381 3.838319 700 1.2199121 7.397461 -6495.9295 138878.49 1.4411859 6643.7787 6725.8255 6118.1844 -183.72243 -47.437562 31.002882 -333169.33 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 18.301235 -4.9519494 6.7320477 800 0.9878918 7.4312273 -6511.0281 138878.49 1.4411859 6671.5726 6730.3559 6131.1557 -204.03428 -62.456657 33.782688 -333173.54 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 16.536338 -2.6961601 4.212312 900 2.0155022 9.6923687 -6536.8158 138878.49 1.4411859 6715.1653 6747.314 6147.9681 -210.06773 -104.96885 25.859524 -333180.97 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 12.755505 0.65007197 5.3472825 1000 0.50136574 2.7074229 -6547.3607 138878.49 1.4411859 6718.4216 6757.4803 6166.1803 -203.89353 -93.317183 16.411473 -333184.78 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 13.603775 -0.81152163 3.5270832 1100 0.6643497 6.1914174 -6520.5881 138878.49 1.4411859 6667.8486 6720.9505 6172.9651 -189.69341 -93.969651 22.939329 -333187.58 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 10.491812 -2.4327958 1.4714131 1200 2.8523205 13.901315 -6508.3687 138878.49 1.4411859 6666.9094 6712.815 6145.3818 -183.72246 -95.333475 38.635645 -333193.6 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 8.5812566 -2.217506 -0.04048829 1300 0.87882994 5.2208199 -6470.8435 138878.49 1.4411859 6648.2228 6671.1642 6093.1435 -205.22276 -113.22883 38.667261 -333199.65 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 11.046001 -1.4464275 5.4646491 1400 1.849079 8.5953951 -6489.6999 138878.49 1.4411859 6683.1483 6673.94 6112.0114 -231.85008 -104.01387 34.396608 -333204.88 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 6.710056 1.5424012 2.4987288 1500 3.524783 12.496073 -6485.1366 138878.49 1.4411859 6679.721 6660.3871 6115.3018 -209.01245 -109.07527 32.718852 -333215.13 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 6.8258759 -1.5067258 0.92383762 1600 0.35534437 2.429037 -6485.4877 138878.49 1.4411859 6676.2579 6659.1272 6121.0779 -223.38456 -103.20498 31.805455 -333218.11 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 6.6664817 -0.1806451 1.2660864 1700 0.45186938 2.4988739 -6476.0315 138878.49 1.4411859 6671.976 6648.527 6107.5916 -227.86021 -105.69504 30.485742 -333218.82 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 6.6308614 1.3936756 1.972781 1800 0.23112911 1.3940335 -6476.6473 138878.49 1.4411859 6672.5389 6647.5994 6109.8035 -218.97939 -110.21442 32.303173 -333219.28 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 6.1313203 0.32287855 1.2393044 1836 0.16033201 0.88362854 -6476.2575 138878.49 1.4411859 6674.0003 6646.865 6107.9073 -219.228 -111.48627 31.638945 -333219.35 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 6.248618 0.19753023 1.3992024 Loop time of 45.3767 on 16 procs for 1836 steps with 10558 atoms 98.8% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -321027.291855025 -333219.351313339 -333219.353698877 Force two-norm initial, final = 3240.3228 0.88362854 Force max component initial, final = 172.663 0.16033201 Final line search alpha, max atom move = 0.0014326432 0.00022969856 Iterations, force evaluations = 1836 3189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6383 | 27.043 | 37.034 | 217.6 | 59.60 Bond | 0.003228 | 0.090675 | 0.13102 | 16.8 | 0.20 Kspace | 6.4787 | 16.526 | 36.041 | 280.0 | 36.42 Neigh | 0.36918 | 0.3699 | 0.37087 | 0.1 | 0.82 Comm | 0.91081 | 1.0578 | 1.1382 | 7.9 | 2.33 Output | 0.0059291 | 0.0059526 | 0.0062017 | 0.1 | 0.01 Modify | 0.006028 | 0.0083975 | 0.012006 | 1.9 | 0.02 Other | | 0.2745 | | | 0.60 Nlocal: 659.875 ave 822 max 353 min Histogram: 4 0 0 0 0 0 0 2 6 4 Nghost: 8185.62 ave 10022 max 6616 min Histogram: 4 0 0 0 8 0 0 0 0 4 Neighs: 311900 ave 432371 max 84274 min Histogram: 4 0 0 0 0 0 0 4 3 5 Total # of neighbors = 4990398 Ave neighs/atom = 472.66509 Ave special neighs/atom = 1.5849593 Neighbor list builds = 32 Dangerous builds = 0 undump sci unfix 2_2_fixed log 2.3_Velocities.out